2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C15H20N2S — CID 106477096

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c2c1CCCC2
InChIInChI=1S/C15H20N2S/c18-15-11-3-1-2-4-13(11)16-14(17-15)12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H,16,17,18)
InChIKeyODQWKOJNSKVTFV-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.92
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477096) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477096
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CC3CCC2C3)[nH]c2c1CCCC2
InChIInChI=1S/C15H20N2S/c18-15-11-3-1-2-4-13(11)16-14(17-15)12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H,16,17,18)
InChIKeyODQWKOJNSKVTFV-UHFFFAOYSA-N
XLogP3.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477096) is 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(C2CC3CCC2C3)[nH]c2c1CCCC2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is ODQWKOJNSKVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c18-15-11-3-1-2-4-13(11)16-14(17-15)12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H,16,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 260.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).